3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C11H11BrFNO — CID 79137072

IUPAC3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-11(2,6-14)10(15)7-3-4-9(13)8(12)5-7/h3-5,10,15H,1-2H3
InChIKeyPUJCVNAXWUMIJL-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.17
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 79137072) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID79137072
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-11(2,6-14)10(15)7-3-4-9(13)8(12)5-7/h3-5,10,15H,1-2H3
InChIKeyPUJCVNAXWUMIJL-UHFFFAOYSA-N
XLogP3.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 79137072) is 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is PUJCVNAXWUMIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-11(2,6-14)10(15)7-3-4-9(13)8(12)5-7/h3-5,10,15H,1-2H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 272.12 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 79137072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).